4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

C53H36N2S — CID 176793431

About 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176793431) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
• PubChem CID: 176793431
• Molecular Formula: C53H36N2S
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.26
• IUPAC Name: 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)cc3)cccc21
• InChI: InChI=1S/C53H36N2S/c1-53(2)45-20-11-19-41(51(45)44-30-37-14-6-7-15-38(37)31-46(44)53)33-22-24-34(25-23-33)47-32-48(55-52(54-47)35-12-4-3-5-13-35)40-17-10-16-36(28-40)39-26-27-50-43(29-39)42-18-8-9-21-49(42)56-50/h3-32H,1-2H3
• InChIKey: PPBRAZHNSMORMH-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176793431) is 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc(-c5ccccc5)n4)cc3)cccc21.

What is the InChIKey of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

The InChIKey is PPBRAZHNSMORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-20-11-19-41(51(45)44-30-37-14-6-7-15-38(37)31-46(44)53)33-22-24-34(25-23-33)47-32-48(55-52(54-47)35-12-4-3-5-13-35)40-17-10-16-36(28-40)39-26-27-50-43(29-39)42-18-8-9-21-49(42)56-50/h3-32H,1-2H3.

What are the key properties of 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?

4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176793431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).